{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,21]],"date-time":"2026-04-21T22:40:45Z","timestamp":1776811245358,"version":"3.51.2"},"reference-count":34,"publisher":"European Society of Computational Methods in Sciences and Engineering","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["JCM"],"published-print":{"date-parts":[[2020,9,30]]},"abstract":"<jats:p>At Nano-scale level, innovative biomedical techniques are developed in advanced drug delivery systems and targeted Nano-therapy. Ultrathin needles provide a low invasive and highly selective means for molecular delivery and cell manipulation. This article studies the geometry and the stability of Boron Nano-Bucket (B16 Cluster of Bucket Shape) and B15-Li complex by using computational modeling methods. The equilibrium geometry of Boron Nano-Bucket and BNB-Li complex in the ground state have been determined and analyzed by Density functional theory (DFT) employing 6-311 G (d, p) as the basis set. The frontier orbital HOMO-LUMO gap, Chemical Softness, Chemical Hardness have also been calculated to understand its complete Chemical Properties. In this study, we have also performed BNB-Li complex interaction with drug Resorcinol. The binding character interactive species have been determined by NBO and AIM analysis. From these studies, we can say that BNB and BNB-Li complex may also potentially able to stabilize ions around their structure like Carbon Nano Niddle (CNN) in future. The polar characteristics of CNN and their ability to carry ionic species, Li doped Boron Nano-Bucket might be suitable to act as drug carrier through nonpolar biologic media.<\/jats:p>","DOI":"10.3233\/jcm-200032","type":"journal-article","created":{"date-parts":[[2020,6,9]],"date-time":"2020-06-09T13:36:50Z","timestamp":1591709810000},"page":"1017-1028","source":"Crossref","is-referenced-by-count":2,"title":["Quantum chemical calculations of a novel Specie \u2013 Boron Nano Bucket (B16) and the interaction of its complex (B15-Li) with drug Resorcinol"],"prefix":"10.66113","volume":"20","author":[{"given":"Anoop Kumar","family":"Pandey","sequence":"first","affiliation":[{"name":"Department of Physics, K S Saket Mahavidhyalaya, Ayodhya, India"}]},{"given":"Vijay","family":"Singh","sequence":"additional","affiliation":[{"name":"Department of Physics, University of Dodoma, Dodoma, Tanzania"}]},{"given":"Apoorva","family":"Dwivedi","sequence":"additional","affiliation":[{"name":"Department of Physics, Marwar Business School, Gorakhpur, India"}]}],"member":"55691","reference":[{"key":"10.3233\/JCM-200032_ref2","doi-asserted-by":"crossref","first-page":"620","DOI":"10.1007\/s00216-005-0247-7","article-title":"Nano-oncology: drug delivery, imaging, and sensing","volume":"384","author":"Portney","year":"2006","journal-title":"Anal Bioanal Chem"},{"key":"10.3233\/JCM-200032_ref3","doi-asserted-by":"crossref","first-page":"1009","DOI":"10.1227\/01.NEU.0000217016.79256.16","article-title":"Toward the emergence of Nano neurosurgery: part III \u2013 Nano medicine: targeted Nano therapy, Nano surgery and progress toward the realization of Nano neurosurgery","volume":"58","author":"Leary","year":"2006","journal-title":"Neurosurgery"},{"key":"10.3233\/JCM-200032_ref4","first-page":"234","article-title":"Nano and micro particles as controlled drug delivery devices","volume":"3","author":"Kumar","year":"2000","journal-title":"J. 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